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PUBCHEM-ZINC02981787

 MMsINC code: MMs02973483
Type: Ionized
Formula: C20H13Cl2N2O5S-
SMILES:   Clc1c(N2C(=O)\C(=C/c3ccc(OC(C(=O)[O-])C)cc3)\C(=O)NC2=S)cccc
1Cl
InChI:   InChI=1/C20H14Cl2N2O5S/c1-10(19(27)28)29-12-7-5-11(6-8-12)9-13-17(25)23-20(30)24(18(13)26)15-4-2-3-14(21)16(15)22/h2-10H,1H3,(H,27,28)(H,23,25,30)/p-1/b13-9-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.305 g/mol  logS: -7.88471  SlogP: 2.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997507  Sterimol/B1: 3.45342  Sterimol/B2: 5.03098  Sterimol/B3: 5.61271
  Sterimol/B4: 7.02446  Sterimol/L: 16.4304 
 
 Surface and Volume Properties
  Accessible surface: 670.184  Positive charged surface: 276.536  Negative charged surface: 393.648  Volume: 380.5
  Hydrophobic surface: 411.288  Hydrophilic surface: 258.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02973482
PUBCHEM-ZINC02981787